N-cyclohexyl-N-methyl-3-({[(4-methyl-1H-imidazol-5-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 564040
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(N(C2CCCCC2)C)c(CNCc2c(nc[nH]2)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNCc1[nH]cnc1C)C1CCCCC1
• InChI: InChI=1S/C18H27N5/c1-14-17(22-13-21-14)12-19-11-15-7-6-10-20-18(15)23(2)16-8-4-3-5-9-16/h6-7,10,13,16,19H,3-5,8-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: NSPMWQLVCPETNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-3-({[(4-methyl-1H-imidazol-5-yl)methyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N-cyclohexyl-N-methyl-3-({[(5-methyl-3H-imidazol-4-yl)methyl]amino}methyl)pyridin-2-amine
• 别名: N-cyclohexyl-N-methyl-3-({[(4-methyl-1H-imidazol-5-yl)methyl]amino}methyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 14.060379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11487573
• LogD (pH = 7.4): 2.0313604
• Log P: 2.4730685
• 摩尔折射率: 94.9418 cm^3
• 极化性: 36.114296 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.4
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6